benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate

C26H24F3NO3 — CID 140846787

IUPACbenzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1[C@@H](O)[C@@H](c1ccc(F)cc1)c1cccc(F)c1F
InChIInChI=1S/C26H24F3NO3/c27-19-13-11-18(12-14-19)23(20-8-4-9-21(28)24(20)29)25(31)22-10-5-15-30(22)26(32)33-16-17-6-2-1-3-7-17/h1-4,6-9,11-14,22-23,25,31H,5,10,15-16H2/t22-,23+,25-/m1/s1
InChIKeyUCQKMGHVEQPDLT-GIFXNVAJSA-N
MW455.48 g/mol
LogP5.40
Rot. Bonds6

About benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate (PubChem CID 140846787) has the molecular formula C26H24F3NO3 and a molecular weight of 455.48 g/mol. Its IUPAC name is benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate
PubChem CID140846787
Molecular FormulaC26H24F3NO3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Namebenzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1[C@@H](O)[C@@H](c1ccc(F)cc1)c1cccc(F)c1F
InChIInChI=1S/C26H24F3NO3/c27-19-13-11-18(12-14-19)23(20-8-4-9-21(28)24(20)29)25(31)22-10-5-15-30(22)26(32)33-16-17-6-2-1-3-7-17/h1-4,6-9,11-14,22-23,25,31H,5,10,15-16H2/t22-,23+,25-/m1/s1
InChIKeyUCQKMGHVEQPDLT-GIFXNVAJSA-N
XLogP5.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate (CID 140846787) is benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]1[C@@H](O)[C@@H](c1ccc(F)cc1)c1cccc(F)c1F.
What is the InChIKey of benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is UCQKMGHVEQPDLT-GIFXNVAJSA-N. The full InChI is InChI=1S/C26H24F3NO3/c27-19-13-11-18(12-14-19)23(20-8-4-9-21(28)24(20)29)25(31)22-10-5-15-30(22)26(32)33-16-17-6-2-1-3-7-17/h1-4,6-9,11-14,22-23,25,31H,5,10,15-16H2/t22-,23+,25-/m1/s1.
What are the key properties of benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 455.48 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140846787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).